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K3YI6

Alexandria ALEX

Alex-ID: agm017102804 · Space group: R3 (#146)

Basic Information

Formula
K3YI6
Alex-ID
agm017102804
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
491.82
ų
Cell a
9.0584
Å
Cell b
9.0584
Å
Cell c
9.0584
Å
α angle
57.21
°
β angle
57.21
°
γ angle
57.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3YI6
K
3.00 · 30.0%
Y
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.4486
eV/atom
Corrected total energy
-33.5563
eV
Raw total energy
-33.5563
eV

Electronic Structure

Indirect band gap
3.5574
eV
Direct band gap
3.5574
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_879_spg146

Decomposition

K3YI6

Computed at

2025-01-15 00:19:58

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017102804).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017102804
data_agm017102804
_cell_length_a     9.05844
_cell_length_b     9.05844
_cell_length_c     9.05844
_cell_angle_alpha  57.21083
_cell_angle_beta   57.21083
_cell_angle_gamma  57.21083
_cell_volume       491.82199
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.81775 0.81775 0.81775 1.00000
  K2 K 0.52716 0.52716 0.52716 1.00000
  K3 K 0.01856 0.01856 0.01856 1.00000
  Y1 Y 0.32491 0.32491 0.32491 1.00000
  I1 I 0.20846 0.98019 0.56258 1.00000
  I2 I 0.98019 0.56258 0.20846 1.00000
  I3 I 0.56258 0.20846 0.98019 1.00000
  I4 I 0.67484 0.11474 0.43058 1.00000
  I5 I 0.11474 0.43058 0.67484 1.00000
  I6 I 0.43058 0.67484 0.11474 1.00000
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